MMsINC Database Search


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MMsINC code: MMs03173292

Type: Neutral
Formula: C₉H₁₂OS

SMILES:

S(=O)(CC)c1ccc(cc1)C

InChI:

InChI=1/C9H12OS/c1-3-11(10)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3626 kcal/mol

Physical Properties
Molecular Weight: 168.26 g/mol	logS: -2.47618	SlogP: 2.12252	Reactive groups: 0

Topological Properties
Globularity: 0.060771	Sterimol/B1: 2.44772	Sterimol/B2: 3.46552	Sterimol/B3: 3.60823
Sterimol/B4: 3.77552	Sterimol/L: 12.2651

Surface and Volume Properties
Accessible surface: 370.75	Positive charged surface: 235.888	Negative charged surface: 134.862	Volume: 170.75
Hydrophobic surface: 304.071	Hydrophilic surface: 66.679

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.